5-[(3-aminothiophen-2-yl)methylamino]isoindole-1,3-dione

C13H11N3O2S — CID 66385304

IUPAC5-[(3-aminothiophen-2-yl)methylamino]isoindole-1,3-dione
SMILESNc1ccsc1CNc1ccc2c(c1)C(=O)NC2=O
InChIInChI=1S/C13H11N3O2S/c14-10-3-4-19-11(10)6-15-7-1-2-8-9(5-7)13(18)16-12(8)17/h1-5,15H,6,14H2,(H,16,17,18)
InChIKeyVCMPGZPNZIAJLO-UHFFFAOYSA-N
MW273.32 g/mol
LogP1.83
Rot. Bonds3

About 5-[(3-aminothiophen-2-yl)methylamino]isoindole-1,3-dione

5-[(3-aminothiophen-2-yl)methylamino]isoindole-1,3-dione (PubChem CID 66385304) has the molecular formula C13H11N3O2S and a molecular weight of 273.32 g/mol. Its IUPAC name is 5-[(3-aminothiophen-2-yl)methylamino]isoindole-1,3-dione.

Molecular Properties

Compound Name5-[(3-aminothiophen-2-yl)methylamino]isoindole-1,3-dione
PubChem CID66385304
Molecular FormulaC13H11N3O2S
Molecular Weight273.32 g/mol
Exact Mass273.06
IUPAC Name5-[(3-aminothiophen-2-yl)methylamino]isoindole-1,3-dione
SMILESNc1ccsc1CNc1ccc2c(c1)C(=O)NC2=O
InChIInChI=1S/C13H11N3O2S/c14-10-3-4-19-11(10)6-15-7-1-2-8-9(5-7)13(18)16-12(8)17/h1-5,15H,6,14H2,(H,16,17,18)
InChIKeyVCMPGZPNZIAJLO-UHFFFAOYSA-N
XLogP1.83
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.32
LogP ≤ 51.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-[(3-chloro-4-fluoroanilino)methyl]thiophen-3-amine
CID 66387522
2-[(4-chloroanilino)methyl]thiophen-3-amine
CID 66386898
2-[(4-tert-butylanilino)methyl]thiophen-3-amine
CID 66385089
4-[(3-aminothiophen-2-yl)methylamino]benzoic acid
CID 66387122
5-[[5-(hydroxymethyl)furan-2-yl]methylamino]isoindole-1,3-dione
CID 64578974
5-[(5-chlorothiophen-2-yl)methylamino]isoindole-1,3-dione
CID 28619990
N-[(3-aminothiophen-2-yl)methyl]-1,3-benzodioxol-5-amine
CID 66385101
2-[(3-chloro-4-nitroanilino)methyl]thiophen-3-amine
CID 82864309
5-[(3-aminothiophen-2-yl)methylamino]-2-fluorobenzoic acid
CID 66385758
N-[4-[(3-aminothiophen-2-yl)methylamino]-2-methylphenyl]acetamide
CID 66386931
2-[[4-methyl-3-(trifluoromethyl)anilino]methyl]thiophen-3-amine
CID 66387792
3-[(3-aminothiophen-2-yl)methylamino]-N-ethylbenzamide
CID 66385538

Frequently Asked Questions

What is the IUPAC name of 5-[(3-aminothiophen-2-yl)methylamino]isoindole-1,3-dione?
The IUPAC name of 5-[(3-aminothiophen-2-yl)methylamino]isoindole-1,3-dione (CID 66385304) is 5-[(3-aminothiophen-2-yl)methylamino]isoindole-1,3-dione.
What is the SMILES notation for 5-[(3-aminothiophen-2-yl)methylamino]isoindole-1,3-dione?
The canonical SMILES for 5-[(3-aminothiophen-2-yl)methylamino]isoindole-1,3-dione is Nc1ccsc1CNc1ccc2c(c1)C(=O)NC2=O.
What is the InChIKey of 5-[(3-aminothiophen-2-yl)methylamino]isoindole-1,3-dione?
The InChIKey is VCMPGZPNZIAJLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O2S/c14-10-3-4-19-11(10)6-15-7-1-2-8-9(5-7)13(18)16-12(8)17/h1-5,15H,6,14H2,(H,16,17,18).
What are the key properties of 5-[(3-aminothiophen-2-yl)methylamino]isoindole-1,3-dione?
5-[(3-aminothiophen-2-yl)methylamino]isoindole-1,3-dione has a molecular weight of 273.32 g/mol, XLogP of 1.83, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-aminothiophen-2-yl)methylamino]isoindole-1,3-dione is sourced from PubChem (CID 66385304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).